Chemical Components in the PDB

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JH7 : Summary

Code

JH7

One-letter code

X

Molecule name

1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits 2.0.6 2-methyl-3-phenylazanyl-1~{H}-pyrazol-5-one

Formula

C10 H11 N3 O

Formal charge

0

Molecular weight

189.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(NC=1N(C)NC(C=1)=O)cccc2
SMILES CACTVS 3.385 CN1NC(=O)C=C1Nc2ccccc2
SMILES OpenEye OEToolkits 2.0.6 CN1C(=CC(=O)N1)Nc2ccccc2
Canonical SMILES CACTVS 3.385 CN1NC(=O)C=C1Nc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1C(=CC(=O)N1)Nc2ccccc2

IUPAC InChI

InChI=1S/C10H11N3O/c1-13-9(7-10(14)12-13)11-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,12,14)

IUPAC InChI key

JAPKWXYUAJYHCE-UHFFFAOYSA-N
JH7

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-10

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned